1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C16H24BrFN4 — CID 111077839

IUPAC1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCc1cc(Br)ccc1F
InChIInChI=1S/C16H24BrFN4/c1-2-22-9-3-4-14(22)11-21-16(19)20-8-7-12-10-13(17)5-6-15(12)18/h5-6,10,14H,2-4,7-9,11H2,1H3,(H3,19,20,21)
InChIKeyKRVMGFLTRGYDOX-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.52
Rot. Bonds6

About 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111077839) has the molecular formula C16H24BrFN4 and a molecular weight of 371.30 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111077839
Molecular FormulaC16H24BrFN4
Molecular Weight371.30 g/mol
Exact Mass370.12
IUPAC Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1C/N=C(\N)NCCc1cc(Br)ccc1F
InChIInChI=1S/C16H24BrFN4/c1-2-22-9-3-4-14(22)11-21-16(19)20-8-7-12-10-13(17)5-6-15(12)18/h5-6,10,14H,2-4,7-9,11H2,1H3,(H3,19,20,21)
InChIKeyKRVMGFLTRGYDOX-UHFFFAOYSA-N
XLogP2.52
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111064562
1-[2-(3,5-dichlorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111083811
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111965632
1-[2-(4-ethylphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111802716
1-[2-(3-chlorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111031372
1-[2-(5-bromothiophen-2-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111039521
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 111075697
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025162
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111809524
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024722
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097117

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111077839) is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1C/N=C(\N)NCCc1cc(Br)ccc1F.
What is the InChIKey of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is KRVMGFLTRGYDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN4/c1-2-22-9-3-4-14(22)11-21-16(19)20-8-7-12-10-13(17)5-6-15(12)18/h5-6,10,14H,2-4,7-9,11H2,1H3,(H3,19,20,21).
What are the key properties of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 371.30 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111077839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).